N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 354091
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NC(c1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H20N6O3/c1-4-17-22-19(28-24-17)11(2)20-18(26)15-9-13(27-23-15)10-25-12(3)21-14-7-5-6-8-16(14)25/h5-9,11H,4,10H2,1-3H3,(H,20,26)
• InChIKey: JPYMZTHDZNRHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.044999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9517614
• LogD (pH = 7.4): 2.5851114
• Log P: 2.6064515
• 摩尔折射率: 102.142 cm^3
• 极化性: 38.61631 Å^3
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.69
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 6